[(2S,4aR,7Z,8aS)-7-[3-(dimethylamino)propanoyloxymethylidene]-1,1,4a,8-tetramethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl] 3-hydroxy-3-methylbutanoate
PubChem CID: 5316124
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 890.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2S,4aR,7Z,8aS)-7-[3-(dimethylamino)propanoyloxymethylidene]-1,1,4a,8-tetramethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl] 3-hydroxy-3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C29H47NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XWTLZPWVWWXKPC-OBRAGAJBSA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -4.386 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.789 |
| Compound Name | [(2S,4aR,7Z,8aS)-7-[3-(dimethylamino)propanoyloxymethylidene]-1,1,4a,8-tetramethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl] 3-hydroxy-3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 505.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 505.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 505.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.517015200000002 |
| Inchi | InChI=1S/C29H47NO6/c1-18-19(17-35-24(32)12-14-30(7)8)9-10-20-26(18)21(31)15-22-28(4,5)23(11-13-29(20,22)6)36-25(33)16-27(2,3)34/h17-18,20,22-23,26,34H,9-16H2,1-8H3/b19-17-/t18?,20?,22?,23-,26-,29+/m0/s1 |
| Smiles | CC\1[C@H]2C(CC/C1=C/OC(=O)CCN(C)C)[C@]3(CC[C@@H](C(C3CC2=O)(C)C)OC(=O)CC(C)(C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erythrophleum Couminga (Plant) Rel Props:Source_db:cmaup_ingredients